|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H8N2 (Ethylenediamine)
1Ag C2H
1910171554
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2 INChIKey=PIICEJLVQHRZGT-UHFFFAOYSA-N
HF/6-311+G(3df,2p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3985 |
0.6525 |
0.0000 |
|
0.7100 |
0.2836 |
0.0000 |
| C2 |
-0.3985 |
-0.6525 |
0.0000 |
|
-0.7100 |
-0.2836 |
0.0000 |
| N3 |
-0.3985 |
1.8643 |
0.0000 |
|
1.7713 |
-0.7051 |
0.0000 |
| N4 |
0.3985 |
-1.8643 |
0.0000 |
|
-1.7713 |
0.7051 |
0.0000 |
| H5 |
0.9852 |
-1.9200 |
0.8058 |
|
-1.7279 |
1.2928 |
0.8058 |
| H6 |
0.9852 |
-1.9200 |
-0.8058 |
|
-1.7279 |
1.2928 |
-0.8058 |
| H7 |
-0.9852 |
1.9200 |
0.8058 |
|
1.7279 |
-1.2928 |
0.8058 |
| H8 |
-0.9852 |
1.9200 |
-0.8058 |
|
1.7279 |
-1.2928 |
-0.8058 |
| H9 |
-1.0487 |
-0.6752 |
-0.8691 |
|
-0.8413 |
-0.9208 |
-0.8691 |
| H10 |
-1.0487 |
-0.6752 |
0.8691 |
|
-0.8413 |
-0.9208 |
0.8691 |
| H11 |
1.0487 |
0.6752 |
-0.8691 |
|
0.8413 |
0.9208 |
-0.8691 |
| H12 |
1.0487 |
0.6752 |
0.8691 |
|
0.8413 |
0.9208 |
0.8691 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5291 |
1.4505 |
2.5168 |
2.7588 |
2.7588 |
2.0422 |
2.0422 |
2.1477 |
2.1477 |
1.0857 |
1.0857 |
| C2 |
1.5291 |
| 2.5168 |
1.4505 |
2.0422 |
2.0422 |
2.7588 |
2.7588 |
1.0857 |
1.0857 |
2.1477 |
2.1477 |
| N3 |
1.4505 |
2.5168 |
| 3.8129 |
4.1092 |
4.1092 |
0.9983 |
0.9983 |
2.7618 |
2.7618 |
2.0649 |
2.0649 |
| N4 |
2.5168 |
1.4505 |
3.8129 |
|
0.9983 |
0.9983 |
4.1092 |
4.1092 |
2.0649 |
2.0649 |
2.7618 |
2.7618 |
| H5 |
2.7588 |
2.0422 |
4.1092 |
0.9983 |
| 1.6117 |
4.3160 |
4.6071 |
2.9141 |
2.3854 |
3.0894 |
2.5968 |
| H6 |
2.7588 |
2.0422 |
4.1092 |
0.9983 |
1.6117 |
| 4.6071 |
4.3160 |
2.3854 |
2.9141 |
2.5968 |
3.0894 |
| H7 |
2.0422 |
2.7588 |
0.9983 |
4.1092 |
4.3160 |
4.6071 |
| 1.6117 |
3.0894 |
2.5968 |
2.9141 |
2.3854 |
| H8 |
2.0422 |
2.7588 |
0.9983 |
4.1092 |
4.6071 |
4.3160 |
1.6117 |
| 2.5968 |
3.0894 |
2.3854 |
2.9141 |
| H9 |
2.1477 |
1.0857 |
2.7618 |
2.0649 |
2.9141 |
2.3854 |
3.0894 |
2.5968 |
| 1.7383 |
2.4946 |
3.0405 |
| H10 |
2.1477 |
1.0857 |
2.7618 |
2.0649 |
2.3854 |
2.9141 |
2.5968 |
3.0894 |
1.7383 |
| 3.0405 |
2.4946 |
| H11 |
1.0857 |
2.1477 |
2.0649 |
2.7618 |
3.0894 |
2.5968 |
2.9141 |
2.3854 |
2.4946 |
3.0405 |
| 1.7383 |
| H12 |
1.0857 |
2.1477 |
2.0649 |
2.7618 |
2.5968 |
3.0894 |
2.3854 |
2.9141 |
3.0405 |
2.4946 |
1.7383 |
|
Maximum atom distance is 4.6071Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
115.252 |
|
C2 |
C1 |
N3 |
115.252 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.272 |
|
C1 |
C2 |
H10 |
109.272 |
|
C1 |
N3 |
H7 |
111.685 |
|
C1 |
N3 |
H8 |
111.685 |
|
C2 |
C1 |
H11 |
109.272 |
|
C2 |
C1 |
H12 |
109.272 |
|
C2 |
N4 |
H5 |
111.685 |
|
C2 |
N4 |
H6 |
111.685 |
|
N3 |
C1 |
H11 |
108.155 |
|
N3 |
C1 |
H12 |
108.155 |
|
N4 |
C2 |
H9 |
108.155 |
|
N4 |
C2 |
H10 |
108.155 |
|
H5 |
N4 |
H6 |
107.644 |
|
H7 |
N3 |
H8 |
107.644 |
|
H9 |
C2 |
H10 |
106.365 |
|
H11 |
C1 |
H12 |
106.365 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.